4-(1,2-oxazol-5-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-sulfonamide

• ChemBase编号: 750304
• 分子式: C14H15N5O3S2
• 平均质量: 365.4306
• 单一同位素质量: 365.06163137
• SMILES: S(=O)(=O)(c1cc(c2oncc2)cs1)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=S(=O)(c1scc(c1)c1ccno1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H15N5O3S2/c20-24(21,14-5-10(9-23-14)13-1-2-16-22-13)17-7-11-6-12-8-15-3-4-19(12)18-11/h1-2,5-6,9,15,17H,3-4,7-8H2
• InChIKey: MYBOVRPDHYZGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2-oxazol-5-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-sulfonamide
• IUPAC传统名: 4-(1,2-oxazol-5-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-sulfonamide
• 别名: 4-isoxazol-5-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.642326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8688904
• LogD (pH = 7.4): -0.22389281
• Log P: -0.011763003
• 摩尔折射率: 99.9843 cm^3
• 极化性: 35.793835 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -0.18
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 4